Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(CCBr)Nc1ccc(N2CCNCC2)cc1
InChiKey
QBICOKMGBDQWQS-UHFFFAOYSA-N
Route Signature
7789c07e8b89b60d5a3e9b85026a127ec1e44de0dd3204f4de42bb79807bfc22
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b80518c84380d01784a858c9",
"signature": "7789c07e8b89b60d5a3e9b85026a127ec1e44de0dd3204f4de42bb79807bfc22",
"contentHash": "e23e1a37c7f65fcb5956ef10a1172199ed4cf92eb2006421983b01c3277052d0",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_e0965a33433f7bde19d9c09b",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-06752",
"moleculeId": "sa_b20f26b5502e1800277c7256",
"smiles": "O=C(CCBr)Nc1ccc(N2CCNCC2)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_b20f26b5502e1800277c7256",
"inchikey": "QBICOKMGBDQWQS-UHFFFAOYSA-N",
"smiles": "O=C(CCBr)Nc1ccc(N2CCNCC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16016",
"routeId": "sa_b80518c84380d01784a858c9",
"moleculeId": "sa_b20f26b5502e1800277c7256",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b20f26b5502e1800277c7256",
"inchikey": "QBICOKMGBDQWQS-UHFFFAOYSA-N",
"smiles": "O=C(CCBr)Nc1ccc(N2CCNCC2)cc1"
},
"smiles": "O=C(CCBr)Nc1ccc(N2CCNCC2)cc1",
"reactionStepId": "sa_a0dfb0e684962be1be20324c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04415572;;112920\",\"rsmi\":\"Br[CH2:12][CH2:13][NH:14][CH2:15][CH2:16]Br.[O:1]=[C:2]([CH2:3][CH2:4][Br:5])[NH:6][c:7]1[cH:8][cH:9][c:10]([NH2:11])[cH:17][cH:18]1>Br.CO.O=C(O)O.[K+].[K+]>[O:1]=[C:2]([CH2:3][CH2:4][Br:5])[NH:6][c:7]1[cH:8][cH:9][c:10]([N:11]2[CH2:12][CH2:13][NH:14][CH2:15][CH2:16]2)[cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"Br[CH2:12][CH2:13][NH:14][CH2:15][CH2:16]Br.[O:1]=[C:2]([CH2:3][CH2:4][Br:5])[NH:6][c:7]1[cH:8][cH:9][c:10]([NH2:11])[cH:17][cH:18]1>Br.CO.O=C(O)O.[K+].[K+]>[O:1]=[C:2]([CH2:3][CH2:4][Br:5])[NH:6][c:7]1[cH:8][cH:9][c:10]([N:11]2[CH2:12][CH2:13][NH:14][CH2:15][CH2:16]2)[cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_a0dfb0e684962be1be20324c",
"reactionHash": "ba0b229a0f57958caff360be7baa661bb8304ae4ef06462e025e62cbe5fbc780"
},
"children": [
{
"id": "16017",
"routeId": "sa_b80518c84380d01784a858c9",
"moleculeId": "sa_e629988304b16d5d68592c98",
"parentId": "16016",
"isLeaf": false,
"molecule": {
"id": "sa_e629988304b16d5d68592c98",
"inchikey": "GPPINWQZLREONP-UHFFFAOYSA-N",
"smiles": "Nc1ccc(NC(=O)CCBr)cc1"
},
"smiles": "Nc1ccc(NC(=O)CCBr)cc1",
"reactionStepId": "sa_ba0511d651cf12c5b2e3d99b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04415572;;112919\",\"rsmi\":\"Cl[C:7](=[O:8])[CH2:9][CH2:10][Br:11].[NH2:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[cH:12][cH:13]1>CCN(CC)CC.Cc1ccccc1>[NH2:1][c:2]1[cH:3][cH:4][c:5]([NH:6][C:7](=[O:8])[CH2:9][CH2:10][Br:11])[cH:12][cH:13]1\"},\"mapped_reaction_smiles\":\"Cl[C:7](=[O:8])[CH2:9][CH2:10][Br:11].[NH2:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[cH:12][cH:13]1>CCN(CC)CC.Cc1ccccc1>[NH2:1][c:2]1[cH:3][cH:4][c:5]([NH:6][C:7](=[O:8])[CH2:9][CH2:10][Br:11])[cH:12][cH:13]1\"}",
"reactionStep": {
"id": "sa_ba0511d651cf12c5b2e3d99b",
"reactionHash": "dc8e651bab2fff9180f555cadc1deedd64ebb257ee215fbefc10b925f040c8c5"
},
"children": [
{
"id": "16018",
"routeId": "sa_b80518c84380d01784a858c9",
"moleculeId": "sa_76dc34d53115e80098eedc32",
"parentId": "16017",
"isLeaf": true,
"molecule": {
"id": "sa_76dc34d53115e80098eedc32",
"inchikey": "CBCKQZAAMUWICA-UHFFFAOYSA-N",
"smiles": "Nc1ccc(N)cc1"
},
"smiles": "Nc1ccc(N)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16019",
"routeId": "sa_b80518c84380d01784a858c9",
"moleculeId": "sa_91bf264249888cbce91b53e2",
"parentId": "16017",
"isLeaf": true,
"molecule": {
"id": "sa_91bf264249888cbce91b53e2",
"inchikey": "IHBVNSPHKMCPST-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCBr"
},
"smiles": "O=C(Cl)CCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16020",
"routeId": "sa_b80518c84380d01784a858c9",
"moleculeId": "sa_5e864f23fd25cfb95bf8a640",
"parentId": "16016",
"isLeaf": true,
"molecule": {
"id": "sa_5e864f23fd25cfb95bf8a640",
"inchikey": "GVLQQPDTOWRBRC-UHFFFAOYSA-N",
"smiles": "BrCCNCCBr"
},
"smiles": "BrCCNCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}